# Ether Molecule Decomposition on Mg<i>M</i><sub>2</sub>O<sub>4</sub> (<i>M</i> = Mn, Fe, Co) Spinel Surface: A First-principles Study

https://mdr.nims.go.jp/datasets/14ff370e-ef52-4598-b020-cf8ed917202e

## File

- [76_Sodeyama&Kaneko_Electrochemistry 2024_Ether decomposition on MgM2O4 spinel surface.pdf](https://mdr.nims.go.jp/filesets/699cb16b-d859-4409-be41-a37ee98dd4c4/download) ([Detail](https://mdr.nims.go.jp/filesets/699cb16b-d859-4409-be41-a37ee98dd4c4.md))

## Id

14ff370e-ef52-4598-b020-cf8ed917202e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-10-15T06:15:20.622909Z

## Updated at

2025-10-21T07:06:34.903057Z

## Published at

2025-10-21T06:43:37.309632Z

## Doi



## First published url

https://doi.org/10.5796/electrochemistry.23-00087

## Date published

2024-02-15

## Recorded date published

2024

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Ether Molecule Decomposition on Mg<i>M</i><sub>2</sub>O<sub>4</sub> (<i>M</i>
    = Mn, Fe, Co) Spinel Surface: A First-principles Study'
  title_type: original
  lang: en

## Description

- description: "The transition between MgM2O4 (M = Mn, Fe, Co) spinels (SPs) and MgMO2
    rock salts (RS) has attracted considerable interest for cathode reactions in future
    magnesium battery applications. To\r\nimprove the cycling performance, one should
    suppress the consumption of solvent molecules. In this study, we investigated
    ether solvent decomposition on MgM2O4 SP and MgMO2 rock-salt surfaces using first-principles
    calculations. We found that the C–H bond dissociation of ether molecules on the
    SP surface was exothermic, while the C–H bond dissociation on RS and C–O bond
    dissociation on both SP and RS surfaces were endothermic, irrespective of the
    transition metal element. The products of C–H dissociation reactions at the SP
    surfaces have occupied states originating from SP surfaces inside the bandgap.
    As the SP surface is destabilized by C–H dissociation, the electrons at this level
    can be extracted as an oxidative current."
  description_type: abstract
  lang: und

## Creator

- name: Tomoaki KANEKO
  role: author
  orcid: https://orcid.org/0000-0002-5296-7403
- name: Yui FUJIHARA
  role: author
  orcid: https://orcid.org/0000-0002-4842-5740
- name: Toshihiko MANDAI
  role: author
  orcid: https://orcid.org/0000-0002-2403-7794
- name: Hiroaki KOBAYASHI
  role: author
  orcid: https://orcid.org/0000-0001-6705-9515
- name: Keitaro SODEYAMA
  role: author
  orcid: https://orcid.org/0000-0002-9228-0729

## Contact agent



## Publisher

organization: The Electrochemical Society of Japan

## Managing organization



## Keyword

- subject: First-principles Calculations
  schema: not_defined
- subject: Mg-battery
  schema: not_defined
- subject: Solvent Decomposition
  schema: not_defined
- subject: Mg-spinel
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Electrochemistry
  issn: '13443542'
  volume: '92'
  issue: '2'
  article_number: 23-00087

## Conference



## Related item



## Funding

- identifier: JPMJAL1301
  funder_name: Japan Science and Technology Agency

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 699cb16b-d859-4409-be41-a37ee98dd4c4
  filename: 76_Sodeyama&Kaneko_Electrochemistry 2024_Ether decomposition on MgM2O4
    spinel surface.pdf
  content_type: application/pdf
  size: 3032439
  md5: 3f92b3a0d60c2af961c9ec332d80706e

## Thumbnail

fileset_id: 699cb16b-d859-4409-be41-a37ee98dd4c4
filename: 76_Sodeyama&Kaneko_Electrochemistry 2024_Ether decomposition on MgM2O4 spinel
  surface.pdf